return to home page

IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for CBr2F2 (Methane, dibromodifluoro-)

B3LYP/CEP-121G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 A 3616 2526 A1 1090  
2 A 3459 2836 A1 623  
3 A 2911 2771 A1 140  
4 A 1648 1480 A1 168  
5 A 1596 1315 A2 281  
6 A 1363 210 B1 1153  
7 A 1229 860 B1 369  
8 A 1024 193 B2 831  
9 A 994 759 B2 235  
10 A 635        
11 A 530        
12 A 495        
The calculated vibrational frequencies were scaled by 0.9745

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.